General Information of the Compound
Compound ID
CP0048814
Compound Name
(2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]propanoate
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Structure
Formula
C6H12N2O3
Molecular Weight
160.173
Canonical SMILES
C[C@@H](N)C(=O)N[C@H](C)C(O)=O
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InChI
InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1
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InChIKey
DEFJQIDDEAULHB-QWWZWVQMSA-N
Physicochemical Property
logP
-1.0771
Rotatable Bonds
3
Heavy Atom Count
11
Polar Areas
92.42
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
11

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5460362
SID: 24698946
ChEMBL ID
CHEMBL299420
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06470, Olfactory receptor 51E2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000966 Hana3A Homo sapiens (Human)  1
1
EC50 = 14000 nM
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